Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
|
Buy Now
Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method (Paperback)
Loot Price: R1,596
Discovery Miles 15 960
|
|
Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method (Paperback)
Series: Lecture Notes in Chemistry, 38
Expected to ship within 10 - 15 working days
|
This treatment of molecular and atomic physics is primarily meant
as a textbook. It is intended for both chemists and physicists. *It
can be read without much knowledge of quantum mechanics or
mathematics, since all such details are explained-. It has
developed through a series of lectures at the Royal Institute of
Technology. The content is to about 50 % theoretical and to 50 %
experimental. The reason why the authors, who are experimentalists,
went into theory is the following. When we during the beginning of
the 1970's measured photo electron spectra of organic molecules, it
appeared to be impossible to understand them by use of available
theoretical calculations. To handle hydrocarbons we ( together with
C. Fridh ) constructed in 1972 a purely empirical procedure, SPINDO
[1] which has proved to be useful, but the extension to molecules
with hetero atoms appeared to be difficult. One of us ( L.A.)
proposed then another purely ~~E!E!~~! EE2~~~~E~ ( Hydrogenic Atoms
in Molecules, HAM/1, unpublished), in which the Fock matrix
elements f5..y were parametrized using Slater's shielding concept.
The self-repulsion was compensated by a term "-1". The
~~2~~_~ff2E~, HAM/2 [2] , started from the total energy E:. of the
molecule. The atomic parts of L used the Slater shielding
constants, and the bond parts of E. were taken from SPINDO. The
Fock matrix elements Fpv were then obtained from E in a
conventional way.
General
Is the information for this product incomplete, wrong or inappropriate?
Let us know about it.
Does this product have an incorrect or missing image?
Send us a new image.
Is this product missing categories?
Add more categories.
Review This Product
No reviews yet - be the first to create one!
|
|
Email address subscribed successfully.
A activation email has been sent to you.
Please click the link in that email to activate your subscription.